{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [20.0, 0.0, 0.0, 0.0, 20.0, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 20.602644906067074, "energy": -597.4460415, "forces": {"__ndarray__": [[78, 3], "float64", [-0.000198, 0.004722, 0.001329, 0.001602, 0.00162, 0.004078, 0.000259, 0.000648, 0.001441, -0.003383, 0.007737, -0.002016, 0.000212, 0.001467, 0.001221, 0.00433, -0.004074, -0.001328, 0.003215, 0.007206, -0.0019, 0.002145, 0.000846, -0.000784, -0.000536, 0.001558, -0.001444, -0.002145, -0.000846, 0.000784, 0.000536, -0.001558, 0.001444, -0.003215, -0.007206, 0.0019, -0.000212, -0.001467, -0.001221, -0.00433, 0.004074, 0.001328, 0.003383, -0.007737, 0.002016, -0.000259, -0.000648, -0.001441, 0.000198, -0.004722, -0.001329, -0.001602, -0.00162, -0.004078, -0.002135, 0.003343, 0.00236, 0.000168, -0.001023, -0.001376, -0.00275, 0.000706, 0.000902, -0.000977, 0.003724, 0.000282, -0.002731, 0.000342, 0.003143, -0.005736, -0.004821, 0.004513, 0.005052, 0.000587, 0.000136, -0.00047, 0.001823, -0.001485, 0.001914, -0.000187, -0.000992, -0.005229, -0.003343, -0.004047, -0.000786, 0.003635, 0.00196, -0.005515, -1.8e-05, 0.004799, 0.006998, -0.002539, -0.000301, 0.001208, 0.002195, -0.003059, -0.001233, 0.002407, 0.002137, 0.004067, -0.001041, 0.007836, 0.000934, 0.00112, 0.000893, -0.000333, 0.002217, 0.00121, 0.002399, -0.000955, -0.00468, 0.00055, -1.1e-05, 0.00185, 0.000407, 0.003355, -0.005417, -0.000101, 0.004705, -0.003654, 0.002886, -0.005986, 0.00514, 0.001827, 0.000145, 0.001899, -2.7e-05, -0.002522, 0.004805, 0.00262, 0.001266, 0.001534, -0.001363, -0.00498, -0.003138, -0.00503, 0.003549, -0.001007, -0.00596, -0.002838, -0.003036, -0.002667, -0.001423, -0.003911, 0.00503, -0.003549, 0.001007, 0.00596, 0.002838, 0.003036, 2.7e-05, 0.002522, -0.004805, 0.002667, 0.001423, 0.003911, 0.001363, 0.00498, 0.003138, -0.00262, -0.001266, -0.001534, 0.000101, -0.004705, 0.003654, -0.001827, -0.000145, -0.001899, -0.002886, 0.005986, -0.00514, 0.000333, -0.002217, -0.00121, -0.000407, -0.003355, 0.005417, -0.004067, 0.001041, -0.007836, -0.00055, 1.1e-05, -0.00185, -0.000934, -0.00112, -0.000893, -0.002399, 0.000955, 0.00468, -0.001208, -0.002195, 0.003059, 0.001233, -0.002407, -0.002137, -0.006998, 0.002539, 0.000301, -0.001914, 0.000187, 0.000992, 0.005515, 1.8e-05, -0.004799, 0.000786, -0.003635, -0.00196, 0.00047, -0.001823, 0.001485, 0.005229, 0.003343, 0.004047, -0.005052, -0.000587, -0.000136, 0.00275, -0.000706, -0.000902, 0.005736, 0.004821, -0.004513, 0.002731, -0.000342, -0.003143, 0.000977, -0.003724, -0.000282, 0.002135, -0.003343, -0.00236, -0.000168, 0.001023, 0.001376]]}, "free_energy": -597.44640087, "key_value_pairs": {"perms_num": 2}, "mtime": 25.586240226955404, "numbers": {"__ndarray__": [[78], "int32", [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[78, 3], "float64", [7.36813, 13.3164, 12.52516, 5.20455, 10.92444, 10.6765, 6.1, 11.52593, 12.66936, 7.17725, 12.04982, 6.51638, 8.5822, 10.85847, 5.3169, 12.09941, 13.56479, 12.68494, 12.34058, 14.22907, 9.03413, 9.29702, 8.34724, 14.59475, 6.60167, 6.47447, 9.17208, 10.70298, 11.65276, 5.40525, 13.39833, 13.52553, 10.82792, 7.65942, 5.77093, 10.96587, 11.4178, 9.14153, 14.6831, 7.90059, 6.43521, 7.31506, 12.82275, 7.95018, 13.48362, 13.9, 8.47407, 7.33064, 12.63187, 6.6836, 7.47484, 14.79545, 9.07556, 9.3235, 7.87782, 12.5164, 11.95694, 6.29764, 10.765, 10.63352, 6.93369, 11.2605, 12.00169, 7.69088, 12.5828, 9.40566, 8.24888, 13.04272, 10.58395, 6.83496, 11.41259, 9.38398, 9.62709, 13.4472, 10.58277, 8.42566, 12.61767, 8.17163, 9.27395, 12.32235, 12.55369, 7.60405, 10.01292, 12.55633, 7.05081, 10.73104, 8.20837, 6.61415, 9.26792, 10.59923, 10.22481, 13.00127, 11.827, 7.8742, 11.56762, 7.22645, 7.23764, 8.86297, 11.80646, 8.77834, 10.01755, 13.29803, 7.08499, 9.29894, 8.20978, 9.63971, 11.14309, 13.28088, 9.75079, 13.01037, 8.19916, 10.35722, 13.49227, 9.40942, 6.84914, 8.58266, 9.41425, 8.92072, 10.77525, 6.3609, 11.70721, 12.79299, 11.99747, 8.06458, 7.69397, 11.83622, 10.99041, 10.70212, 13.28853, 11.85724, 13.28288, 9.3398, 10.76345, 12.29916, 7.44274, 9.56732, 8.74024, 13.59752, 8.0446, 8.60494, 7.43084, 7.4308, 7.17938, 9.33652, 10.43268, 11.25976, 6.40248, 11.9554, 11.39506, 12.56916, 9.00959, 9.29788, 6.71147, 12.5692, 12.82062, 10.66348, 9.23655, 7.70084, 12.55726, 8.14276, 6.71712, 10.6602, 11.07928, 9.22475, 13.6391, 11.93542, 12.30603, 8.16378, 8.29279, 7.20701, 8.00253, 10.36029, 8.85691, 6.71912, 13.15086, 11.41734, 10.58575, 11.22166, 9.98245, 6.70197, 9.64278, 6.50773, 10.59058, 12.91501, 10.70106, 11.79022, 10.24921, 6.98963, 11.80084, 12.1258, 8.43238, 12.77355, 12.76236, 11.13703, 8.19354, 9.77519, 6.99873, 8.173, 10.72605, 7.67765, 7.44631, 13.38585, 10.73208, 9.40077, 12.94919, 9.26896, 11.79163, 11.57434, 7.38233, 11.82837, 12.39595, 9.98708, 7.44367, 10.37291, 6.5528, 9.41723, 13.06631, 8.7395, 7.99831, 13.16504, 8.58741, 10.61602, 11.75112, 6.95728, 9.41605, 12.30912, 7.4172, 10.59434, 12.12218, 7.4836, 8.04306, 13.70236, 9.235, 9.36648]]}, "stress": {"__ndarray__": [[6], "float64", [2.2706610199963297e-05, 4.1062888539185955e-05, 7.326907562874356e-05, 4.556301661894778e-07, 1.0760361733022736e-05, -4.930792209447774e-06]]}, "unique_id": "b91f7e4be66cb37a2d679ffc36b2d66c", "user": "mse-gucc"}, "ids": [1], "nextid": 2}